(3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone

C15H22N2O3S — CID 63623305

IUPAC(3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(N)cc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H22N2O3S/c1-11-4-3-6-17(7-5-11)15(18)12-8-13(16)10-14(9-12)21(2,19)20/h8-11H,3-7,16H2,1-2H3
InChIKeyMNLNECUXOJTUML-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.93
Rot. Bonds2

About (3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone

(3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone (PubChem CID 63623305) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone
PubChem CID63623305
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(N)cc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H22N2O3S/c1-11-4-3-6-17(7-5-11)15(18)12-8-13(16)10-14(9-12)21(2,19)20/h8-11H,3-7,16H2,1-2H3
InChIKeyMNLNECUXOJTUML-UHFFFAOYSA-N
XLogP1.93
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-amino-5-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 81092592
(3-amino-5-methylsulfonylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62989138
(3-amino-5-ethoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 81092691
3-amino-5-(3-methylpiperidine-1-carbonyl)benzamide
CID 171662832
(3-amino-4,5-dichlorophenyl)-(4-methylazepan-1-yl)methanone
CID 63622744
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
N-[3-acetamido-5-[(4R)-4-methylazepane-1-carbonyl]phenyl]acetamide
CID 95040869
(3-amino-5-ethoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 81089765
3-chloro-5-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366949
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(4-amino-3,5-difluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 55160201
(3-methylpyrrolidin-1-yl)-(5-methylsulfonyl-3-pyridinyl)methanone
CID 144535011

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone (CID 63623305) is (3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2cc(N)cc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of (3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is MNLNECUXOJTUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-4-3-6-17(7-5-11)15(18)12-8-13(16)10-14(9-12)21(2,19)20/h8-11H,3-7,16H2,1-2H3.
What are the key properties of (3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone?
(3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 310.42 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylsulfonylphenyl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 63623305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).